CID 21784176

3-(trifluoromethyl)benzoyl isothiocyanate

Structural Information

Molecular Formula
C9H4F3NOS
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C(=O)N=C=S
InChI
InChI=1S/C9H4F3NOS/c10-9(11,12)7-3-1-2-6(4-7)8(14)13-5-15/h1-4H
InChIKey
TUNQKHXTTHRRAB-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)benzoyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

230.99657 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.003846 142.3
[M+Na]+ 253.985788 151.5
[M-H]- 229.989294 143.8
[M+NH4]+ 249.030393 161.2
[M+K]+ 269.959728 147.6
[M+H-H2O]+ 213.993830 133.7
[M+HCOO]- 275.994771 159.0
[M+CH3COO]- 290.010421 190.4
[M+Na-2H]- 251.971236 145.1
[M]+ 230.99602142 140.3
[M]- 230.99711858 140.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe